Te Substitution-Induced Structural Evolution and Thermoelectric Properties of Quasi-1D BiSeI

Abstract

Halide-chalcogenide compounds are promising candidates for thermoelectric applications owing to their low thermal conductivity and tunable electronic structures. Here, we systematically investigate Te-substituted BiSe_1−xTe_xI (x = 0, 0.1, 0.3, 0.5). Structural and spectroscopic analyses confirm the successful incorporation of Te into the BiSeI-type framework, accompanied by lattice expansion, vibrational softening, and pronounced bandgap tuning. X-ray photoelectron spectroscopy verifies that Te occupies Se sites and modifies the local electronic environment, while electron microscopy reveals a morphology evolution from ribbon-like grains to plate-like and fragmented particles with increasing Te content. Thermoelectric measurements show that Te substitution simultaneously enhances electrical conductivity and suppresses thermal conductivity, arising from band-structure modulation, increased carrier concentration, mass fluctuation, and strengthened phonon scattering. Consequently, BiSe_0.7Te_0.3I achieves the highest ZT (~0.27 at 400 K), substantially higher than pristine BiSeI. This work demonstrates that heavy-element doping is an effective strategy for optimizing the thermoelectric performance of halide-chalcogenides.

Keywords

Layered halide-chalcogenides / Heavy-element doping / Bandgap narrowing / Thermoelectric performance

Author Contributions

Z.Z., Z.F. and J.Z. contributed to the study conception and design. Material preparation, data collection and analysis were performed by Z.Z. The first draft of the manuscript was written by Z.Z. Z.Z., Z.F. and J.Z. commented on previous versions of the manuscript. All authors read and approved the final manuscript.

Ethics Statement

Not applicable.

Informed Consent Statement

Not applicable.

Data Availability Statement

Additional data can be provided upon request.

Funding

This work was funded by the Natural Science Foundation of Guangdong Province (Nos. 2022B1515020065 and 2023A1515010841, 2025A1515010050), and Guangzhou Science and Technology Project (No. 202102020126).

Declaration of Competing Interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

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